(2S)-2-{[(tert-butoxy)carbonyl]amino}-4-(3,4-dimethoxyphenyl)butanoic acid

• ChemBase ID: 809690
• Molecular Formular: C17H25NO6
• Molecular Mass: 339.3835
• Monoisotopic Mass: 339.16818753
• SMILES: C(=O)([C@H](CCc1cc(c(cc1)OC)OC)NC(=O)OC(C)(C)C)O
• Canonical SMILES: COc1cc(CC[C@@H](C(=O)O)NC(=O)OC(C)(C)C)ccc1OC
• InChI: InChI=1S/C17H25NO6/c1-17(2,3)24-16(21)18-12(15(19)20)8-6-11-7-9-13(22-4)14(10-11)23-5/h7,9-10,12H,6,8H2,1-5H3,(H,18,21)(H,19,20)/t12-/m0/s1
• InChIKey: UEFALPDJWGKKDN-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(tert-butoxy)carbonyl]amino}-4-(3,4-dimethoxyphenyl)butanoic acid
• IUPAC Traditional name: (2S)-2-[(tert-butoxycarbonyl)amino]-4-(3,4-dimethoxyphenyl)butanoic acid
• Synonyms: (S)-2-TERT-BUTOXYCARBONYLAMINO-4-(3,4-DIMETHOXY-PHENYL)-BUTYRIC ACID

CALCULATED PROPERTIES

• Acid pKa: 3.5930321
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.79686004
• LogD (pH = 7.4): -0.64651984
• Log P: 2.6989386
• Molar Refractivity: 87.5167 cm^3
• Polarizability: 34.417755 Å^3
• Polar Surface Area: 94.09 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%